CID 510165

(3s)-4-({(1s,2s)-2-[(4s,3r,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yloxy]-2-[(3s,4r)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))-3,4-dihydroxyoxolan-2-yl]-1-(n-methylcarbamoyl)ethyl}methylamino)-n-hexadecyl-3-hydroxy-2-(methylamino)butanamide

Structural Information

Molecular Formula
C39H71N7O12
SMILES
CCCCCCCCCCCCCCCCNC(=O)C([C@H](CN(C)[C@@H]([C@H](C1[C@H]([C@H](C(O1)N2C=CC(=O)NC2=O)O)O)OC3[C@@H]([C@@H]([C@H](O3)CN)O)O)C(=O)NC)O)NC
InChI
InChI=1S/C39H71N7O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-43-35(53)27(41-2)24(47)23-45(4)28(36(54)42-3)33(58-38-32(52)29(49)25(22-40)56-38)34-30(50)31(51)37(57-34)46-21-19-26(48)44-39(46)55/h19,21,24-25,27-34,37-38,41,47,49-52H,5-18,20,22-23,40H2,1-4H3,(H,42,54)(H,43,53)(H,44,48,55)/t24-,25+,27?,28-,29+,30-,31+,32+,33+,34?,37?,38?/m0/s1
InChIKey
PVIGWBSBKGDLDL-DBYZHPLKSA-N
Compound name
(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(methylamino)-3-oxopropan-2-yl]-methylamino]-N-hexadecyl-3-hydroxy-2-(methylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.51605 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.52333 291.1
[M+Na]+ 852.50527 289.5
[M-H]- 828.50877 289.3
[M+NH4]+ 847.54987 291.6
[M+K]+ 868.47921 293.1
[M+H-H2O]+ 812.51331 274.6
[M+HCOO]- 874.51425 291.7
[M+CH3COO]- 888.52990 294.1
[M+Na-2H]- 850.49072 314.1
[M]+ 829.51550 310.0
[M]- 829.51660 310.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.